CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180294_s0 (96169)

Formula C₈H₁₄O₂

MW 142.2

InChIKey HOWBPXBYCPKWBL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.79

logP 1.7617

PSA 26.3

MR 41.381

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.34877

PM7_Total_Energy_ev -1762.56063

PM7_Electronic_Energy_ev -8909.01697

PM7_Dipole_Debye 2.00063

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.857

PM7_LUMO_Energy_ev 0.852

PM7_COSMO_Area_square_ang 204.23

PM7_COSMO_Volue_cubic_ang 198.14

PM7_Electron_Affinity_ev -0.852

PM7_Ionization_Energy_ev 9.857

PM7_Energy_Gap_ev 10.709

PM7_Global_Hardness_ev 5.3545

PM7_Global_Softness_ev 0.18675880100849754

PM7_Chemical_Potential_ev -4.5025

PM7_Electronigativity_ev 4.5025

PM7_Back_Donation_Energy_ev -1.338625

PM7_Electrophilicity_ev 1.893034480343636

OPENEYE_Name ethyl (~{E},2~{S})-2-methylpent-3-enoate

SMILES C(=CC(C(=O)OCC)C)C

Canonical_SMILES CCOC(=O)[C@H](/C=C/C)C

InChI 1/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,6-7H,5H2,1-3H3

InChI_3D 1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,6-7H,5H2,1-3H3/b6-4+/t7-/m0/s1

AuxInfo 1/0/N:4,5,6,1,7,2,8,3,9,10/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;;s1;;;s5;s2s3s6;d3;s3s7;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-.866,-2.2321,0;-.5,.866,0;-3.4641,-2.7321,0;.866,-1.2321,0;-2.5981,-2.2321,0;0,-1.7321,0;-.866,-3.2321,0;-1.7321,-1.7321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-3.7141,-2.299,0;-3.2141,-3.1651,0;-3.8971,-2.9821,0;1.116,-1.6651,0;1.299,-.9821,0;.616,-.799,0;-2.3481,-2.6651,0;-2.8481,-1.799,0;.25,-2.1651,0;

Duplicates ChEBI180294_s0;ChEBI189083_s0;ChEBI189084_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180294_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180294_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180294_s0.sdf

Formula	C₈H₁₄O₂
MW	142.2
InChIKey	HOWBPXBYCPKWBL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.79
logP	1.7617
PSA	26.3
MR	41.381
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.34877
PM7_Total_Energy_ev	-1762.56063
PM7_Electronic_Energy_ev	-8909.01697
PM7_Dipole_Debye	2.00063
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.857
PM7_LUMO_Energy_ev	0.852
PM7_COSMO_Area_square_ang	204.23
PM7_COSMO_Volue_cubic_ang	198.14
PM7_Electron_Affinity_ev	-0.852
PM7_Ionization_Energy_ev	9.857
PM7_Energy_Gap_ev	10.709
PM7_Global_Hardness_ev	5.3545
PM7_Global_Softness_ev	0.18675880100849754
PM7_Chemical_Potential_ev	-4.5025
PM7_Electronigativity_ev	4.5025
PM7_Back_Donation_Energy_ev	-1.338625
PM7_Electrophilicity_ev	1.893034480343636
OPENEYE_Name	ethyl (~{E},2~{S})-2-methylpent-3-enoate
SMILES	C(=CC(C(=O)OCC)C)C
Canonical_SMILES	CCOC(=O)[C@H](/C=C/C)C
InChI	1/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,6-7H,5H2,1-3H3
InChI_3D	1S/C8H14O2/c1-4-6-7(3)8(9)10-5-2/h4,6-7H,5H2,1-3H3/b6-4+/t7-/m0/s1
AuxInfo	1/0/N:4,5,6,1,7,2,8,3,9,10/rA:24cCCCCCCCCOOHHHHHHHHHHHHHH/rB:w1;;s1;;;s5;s2s3s6;d3;s3s7;s1;s2;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;/rC:;-.5,-.866,0;-.866,-2.2321,0;-.5,.866,0;-3.4641,-2.7321,0;.866,-1.2321,0;-2.5981,-2.2321,0;0,-1.7321,0;-.866,-3.2321,0;-1.7321,-1.7321,0;.5,0,0;-1,-.866,0;-.933,.616,0;-.75,1.299,0;-.067,1.116,0;-3.7141,-2.299,0;-3.2141,-3.1651,0;-3.8971,-2.9821,0;1.116,-1.6651,0;1.299,-.9821,0;.616,-.799,0;-2.3481,-2.6651,0;-2.8481,-1.799,0;.25,-2.1651,0;
Duplicates	ChEBI180294_s0;ChEBI189083_s0;ChEBI189084_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180294_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180294_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180250-0000180499/ChEBI180294_s0.sdf